PRD_002316
Summary
| Name: | Apollo peptide |
| Formula: | C46 H68 N8 O7 |
| Fomular weight: | 845.082 |
| Component type: | peptide-like |
| Polymer sequences: | 3FB, PHE, B8R, LEU, ALA, PRO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S},9~{S},17~{R},20~{S})-9-[[(2~{S})-2-[[(3~{S})-3-azanyl-4-phenyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-~{N},~{N},3-trimethyl-6-(2-methylpropyl)-2,5,8,19-tetrakis(oxidanylidene)-1,4,7,18-tetrazabicyclo[18.3.0]tricosane-17-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H68N8O7/c1-30(2)26-37-42(57)48-31(3)45(60)54-25-17-24-39(54)44(59)51-36(46(61)53(4)5)23-16-8-6-7-15-22-35(41(56)52-37)50-43(58)38(28-33-20-13-10-14-21-33)49-40(55)29-34(47)27-32-18-11-9-12-19-32/h9-14,18-21,30-31,34-39H,6-8,15-17,22-29,47H2,1-5H3,(H,48,57)(H,49,55)(H,50,58)(H,51,59)(H,52,56)/t31-,34-,35-,36+,37-,38-,39-/m0/s1 |
| InChIKey | InChI | 1.06 | HOMMWZVRTXVATL-UFTKWFKYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@H](CCCCCCC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)N(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@@H](N)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH](CCCCCCC[CH](NC(=O)[CH]2CCCN2C(=O)[CH](C)NC1=O)C(=O)N(C)C)NC(=O)[CH](Cc3ccccc3)NC(=O)C[CH](N)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCCCC[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@H](Cc4ccccc4)N)C(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N2CCCC2C(=O)NC(CCCCCCCC(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)CC(Cc4ccccc4)N)C(=O)N(C)C |
